An investigation of solute–solvent interactions in binary liquid mixtures of 3′-methoxyacetophenone: Using Raman spectroscopy and DFT calculations

• The experimental results show good correlation with the theoretical model.
• The Raman wavenumbers were calculated using B3LYP/6-31G+(d) basis set.
• The probability of dimer structure of 3′-MAP is high compared to monomer structure.
• Variation in peak position, linewidth and intensity of carbonyl stretching mode were analyzed.

Raman spectral measurements have been carried out for neat 3′-methoxy acetophenone (3′-MAP) and binary liquid mixtures of 3′-MAP in three solvents of different polarity. Also Density Functional Theory (DFT) geometry optimization and vibrational wavenumber calculation have been performed on monomer and dimer structures of 3′-MAP to analyze the experimentally observed Raman spectrum. Mulliken charge analysis has also been made on optimized geometries of 3′-MAP with solvents. The changes associated with the observed peak position, intensity and linewidth in the carbonyl stretching mode of 3′-MAP are explained as a consequence of intermolecular interactions between solute–solute and solute–solvent molecules. This analysis reports that the solute–solvent interaction is dominant in the case of binary liquid mixtures of 3′-MAP with ethanol compared to DMF and benzene.

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